2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one

C20H10ClFN4OS — CID 154657118

IUPAC2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one
SMILESO=c1ccc2nc(-c3cc(Cl)c4ncsc4c3)c(-c3ccc(F)cc3)nc2[nH]1
InChIInChI=1S/C20H10ClFN4OS/c21-13-7-11(8-15-19(13)23-9-28-15)18-17(10-1-3-12(22)4-2-10)26-20-14(24-18)5-6-16(27)25-20/h1-9H,(H,25,26,27)
InChIKeyQJRHFZOWQMUOHE-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.05
Rot. Bonds2

About 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one

2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one (PubChem CID 154657118) has the molecular formula C20H10ClFN4OS and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one
PubChem CID154657118
Molecular FormulaC20H10ClFN4OS
Molecular Weight408.85 g/mol
Exact Mass408.02
IUPAC Name2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one
SMILESO=c1ccc2nc(-c3cc(Cl)c4ncsc4c3)c(-c3ccc(F)cc3)nc2[nH]1
InChIInChI=1S/C20H10ClFN4OS/c21-13-7-11(8-15-19(13)23-9-28-15)18-17(10-1-3-12(22)4-2-10)26-20-14(24-18)5-6-16(27)25-20/h1-9H,(H,25,26,27)
InChIKeyQJRHFZOWQMUOHE-UHFFFAOYSA-N
XLogP5.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one?
The IUPAC name of 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one (CID 154657118) is 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one.
What is the SMILES notation for 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one?
The canonical SMILES for 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one is O=c1ccc2nc(-c3cc(Cl)c4ncsc4c3)c(-c3ccc(F)cc3)nc2[nH]1.
What is the InChIKey of 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one?
The InChIKey is QJRHFZOWQMUOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClFN4OS/c21-13-7-11(8-15-19(13)23-9-28-15)18-17(10-1-3-12(22)4-2-10)26-20-14(24-18)5-6-16(27)25-20/h1-9H,(H,25,26,27).
What are the key properties of 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one?
2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one has a molecular weight of 408.85 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-benzothiazol-6-yl)-3-(4-fluorophenyl)-5H-pyrido[2,3-b]pyrazin-6-one is sourced from PubChem (CID 154657118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).